BioLiP

PDB

BioLiP

PDB CCD ID:

B5R

Number of entries in BioLiP:

Chemical formula:

C18 H13 Cl F4 N2 O3

InChI:

InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1

InChIKey:

SSFVOEAXHZGTRJ-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(COc1ccc(c(c1)F)Cl)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
ACDLabs 10.04	Fc2cc(OCC(O)(C(=O)Nc1cc(c(C#N)cc1)C(F)(F)F)C)ccc2Cl
CACTVS 3.341	C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F
CACTVS 3.341	C[C](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F
OpenEye OEToolkits 1.5.0	C[C@](COc1ccc(c(c1)F)Cl)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O

Name:

(2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

ChEMBL:

CHEMBL512283

DrugBank:

DB07419

ZINC:

ZINC000039037278

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).